REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q7y_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 Q N 1.320 121.110 119.800 -0.016 0.000 2.257 2 Q HA 0.827 5.167 4.340 0.000 0.000 0.262 2 Q C -1.493 174.481 176.000 -0.043 0.000 0.997 2 Q CA -0.500 55.281 55.803 -0.037 0.000 0.873 2 Q CB 2.869 31.602 28.738 -0.010 0.000 1.312 2 Q HN 0.839 nan 8.270 nan 0.000 0.450 3 M N 2.602 122.160 119.600 -0.069 0.000 2.322 3 M HA 0.367 4.847 4.480 0.000 0.000 0.285 3 M C -2.725 173.653 176.300 0.131 0.000 1.119 3 M CA -1.720 53.570 55.300 -0.016 0.000 0.953 3 M CB 2.765 35.319 32.600 -0.077 0.000 1.701 3 M HN 0.189 nan 8.290 nan 0.000 0.479 4 P HA 0.044 nan 4.420 nan 0.000 0.265 4 P C -0.564 177.000 177.300 0.440 0.000 1.193 4 P CA 0.171 63.438 63.100 0.277 0.000 0.765 4 P CB 0.831 32.681 31.700 0.249 0.000 0.823 5 R N 3.676 124.382 120.500 0.343 0.000 2.115 5 R HA -0.014 4.326 4.340 0.000 0.000 0.230 5 R C 0.687 177.101 176.300 0.190 0.000 1.111 5 R CA 1.456 57.706 56.100 0.250 0.000 0.976 5 R CB 0.138 30.496 30.300 0.096 0.000 0.870 5 R HN 0.487 nan 8.270 nan 0.000 0.445 6 R N -1.347 119.288 120.500 0.224 0.000 2.808 6 R HA 0.461 4.801 4.340 0.000 0.000 0.272 6 R C -1.432 175.043 176.300 0.290 0.000 0.995 6 R CA -0.613 55.565 56.100 0.130 0.000 0.917 6 R CB 2.057 32.392 30.300 0.058 0.000 1.217 6 R HN 0.089 nan 8.270 nan 0.000 0.471 7 F N -2.054 117.987 119.950 0.153 0.000 2.804 7 F HA 0.321 4.848 4.527 0.000 0.000 0.320 7 F C -1.788 174.128 175.800 0.194 0.000 1.135 7 F CA -1.375 56.716 58.000 0.153 0.000 0.947 7 F CB 0.589 39.676 39.000 0.146 0.000 1.260 7 F HN 0.239 nan 8.300 nan 0.000 0.447 8 N N 1.579 120.485 118.700 0.343 0.000 2.508 8 N HA 0.582 5.322 4.740 0.000 0.000 0.264 8 N C -0.221 175.525 175.510 0.393 0.000 1.216 8 N CA 0.587 53.816 53.050 0.298 0.000 0.943 8 N CB 1.655 40.317 38.487 0.291 0.000 1.113 8 N HN 0.953 nan 8.380 nan 0.000 0.447 9 T N -0.271 114.410 114.554 0.212 0.000 2.648 9 T HA 0.120 4.470 4.350 0.000 0.000 0.300 9 T C -1.852 172.555 174.700 -0.489 0.000 1.751 9 T CA -0.659 61.405 62.100 -0.061 0.000 0.959 9 T CB -0.446 68.511 68.868 0.149 0.000 1.888 9 T HN 0.304 nan 8.240 nan 0.000 0.480 10 Y N 1.285 121.112 120.300 -0.789 0.000 2.309 10 Y HA 0.582 5.132 4.550 -0.000 0.000 0.327 10 Y C 0.301 175.977 175.900 -0.373 0.000 1.172 10 Y CA -0.587 57.155 58.100 -0.597 0.000 1.280 10 Y CB 0.649 38.868 38.460 -0.401 0.000 1.234 10 Y HN 0.792 nan 8.280 nan 0.000 0.512 11 C N 9.565 128.505 119.300 -0.600 0.000 2.345 11 C HA 0.506 4.966 4.460 0.000 0.000 0.323 11 C C -1.554 172.840 174.990 -0.994 0.000 1.276 11 C CA -2.349 56.377 59.018 -0.487 0.000 1.543 11 C CB 0.905 28.613 27.740 -0.053 0.000 2.211 11 C HN 0.815 nan 8.230 nan 0.000 0.493 12 P HA -0.044 nan 4.420 nan 0.000 0.233 12 P C 0.768 177.751 177.300 -0.529 0.000 1.167 12 P CA 1.362 64.086 63.100 -0.628 0.000 0.770 12 P CB 0.063 31.464 31.700 -0.499 0.000 0.837 13 H N -1.002 117.944 119.070 -0.208 0.000 2.316 13 H HA 0.087 4.643 4.556 0.000 0.000 0.314 13 H C 2.287 177.534 175.328 -0.135 0.000 1.057 13 H CA 0.556 56.533 56.048 -0.118 0.000 1.402 13 H CB -1.086 28.632 29.762 -0.073 0.000 1.443 13 H HN 0.105 nan 8.280 nan 0.000 0.559 14 C N 0.852 120.118 119.300 -0.056 0.000 2.413 14 C HA -0.118 4.342 4.460 0.000 0.000 0.277 14 C C 1.418 176.334 174.990 -0.124 0.000 1.265 14 C CA 1.214 60.184 59.018 -0.081 0.000 1.752 14 C CB -0.916 26.770 27.740 -0.090 0.000 1.998 14 C HN 0.740 nan 8.230 nan 0.000 0.489 15 N N 1.008 119.529 118.700 -0.298 0.000 2.862 15 N HA -0.154 4.586 4.740 0.000 0.000 0.248 15 N C -0.494 174.954 175.510 -0.104 0.000 1.116 15 N CA 1.396 54.290 53.050 -0.260 0.000 0.727 15 N CB -1.207 37.266 38.487 -0.023 0.000 1.083 15 N HN 0.907 nan 8.380 nan 0.000 0.555 16 E N -1.235 118.829 120.200 -0.228 0.000 2.388 16 E HA 0.237 4.587 4.350 0.000 0.000 0.282 16 E C -1.272 175.413 176.600 0.142 0.000 1.026 16 E CA -0.810 55.661 56.400 0.119 0.000 0.820 16 E CB 0.439 30.195 29.700 0.094 0.000 1.226 16 E HN 0.153 nan 8.360 nan 0.000 0.432 17 H N 1.112 120.289 119.070 0.178 0.000 3.001 17 H HA 0.214 4.770 4.556 0.000 0.000 0.334 17 H C -0.476 174.922 175.328 0.116 0.000 1.034 17 H CA 1.011 57.170 56.048 0.185 0.000 1.420 17 H CB 0.654 30.527 29.762 0.184 0.000 1.405 17 H HN 0.375 nan 8.280 nan 0.000 0.593 18 Q N 1.117 121.035 119.800 0.197 0.000 2.527 18 Q HA 0.123 4.463 4.340 0.000 0.000 0.280 18 Q C -0.899 175.139 176.000 0.062 0.000 0.977 18 Q CA -0.853 54.995 55.803 0.076 0.000 0.837 18 Q CB 2.511 31.215 28.738 -0.058 0.000 1.454 18 Q HN 0.694 nan 8.270 nan 0.000 0.387 19 E N 1.687 121.888 120.200 0.002 0.000 2.417 19 E HA -0.005 4.346 4.350 0.000 0.000 0.261 19 E C -1.139 175.366 176.600 -0.159 0.000 1.000 19 E CA 0.491 56.882 56.400 -0.014 0.000 0.919 19 E CB 0.417 30.112 29.700 -0.008 0.000 0.955 19 E HN 0.381 nan 8.360 nan 0.000 0.455 20 H N 2.453 121.389 119.070 -0.224 0.000 2.569 20 H HA 0.278 4.834 4.556 0.000 0.000 0.357 20 H C -0.524 174.627 175.328 -0.294 0.000 1.153 20 H CA -0.701 55.208 56.048 -0.232 0.000 1.193 20 H CB 1.452 31.067 29.762 -0.245 0.000 1.602 20 H HN 0.455 nan 8.280 nan 0.000 0.523 21 E N 2.175 122.336 120.200 -0.064 0.000 2.183 21 E HA 0.406 4.756 4.350 0.000 0.000 0.271 21 E C -1.171 175.368 176.600 -0.103 0.000 0.919 21 E CA -0.822 55.526 56.400 -0.087 0.000 0.781 21 E CB 1.441 31.092 29.700 -0.082 0.000 1.140 21 E HN 0.315 nan 8.360 nan 0.000 0.402 22 V N 4.023 123.878 119.914 -0.097 0.000 2.435 22 V HA 0.390 4.510 4.120 0.000 0.000 0.290 22 V C -0.052 175.885 176.094 -0.261 0.000 1.030 22 V CA -0.502 61.712 62.300 -0.142 0.000 0.881 22 V CB 1.411 33.313 31.823 0.130 0.000 0.983 22 V HN 0.701 nan 8.190 nan 0.000 0.445 23 E N 3.574 123.624 120.200 -0.250 0.000 2.340 23 E HA 0.477 4.827 4.350 0.000 0.000 0.273 23 E C -1.120 175.412 176.600 -0.113 0.000 0.891 23 E CA -0.936 55.303 56.400 -0.268 0.000 0.757 23 E CB 2.219 31.796 29.700 -0.204 0.000 1.231 23 E HN 0.601 nan 8.360 nan 0.000 0.439 24 K N 1.367 121.745 120.400 -0.037 0.000 2.237 24 K HA 0.234 4.554 4.320 0.000 0.000 0.270 24 K C -0.545 176.040 176.600 -0.025 0.000 1.015 24 K CA -0.549 55.754 56.287 0.027 0.000 0.949 24 K CB 1.337 33.886 32.500 0.081 0.000 0.976 24 K HN 0.258 nan 8.250 nan 0.000 0.472 25 V N 4.372 124.272 119.914 -0.023 0.000 2.446 25 V HA 0.045 4.165 4.120 0.000 0.000 0.276 25 V C 0.589 176.674 176.094 -0.015 0.000 1.030 25 V CA 0.009 62.296 62.300 -0.021 0.000 1.033 25 V CB -0.038 31.778 31.823 -0.012 0.000 0.993 25 V HN 0.624 nan 8.190 nan 0.000 0.477 26 R N 3.066 123.556 120.500 -0.017 0.000 2.441 26 R HA 0.352 4.692 4.340 0.000 0.000 0.284 26 R C 0.264 176.559 176.300 -0.007 0.000 1.070 26 R CA -0.364 55.728 56.100 -0.013 0.000 1.047 26 R CB 0.841 31.130 30.300 -0.017 0.000 1.016 26 R HN 0.682 nan 8.270 nan 0.000 0.477 27 S N 1.077 116.774 115.700 -0.004 0.000 2.516 27 S HA 0.119 4.589 4.470 0.000 0.000 0.282 27 S C 0.431 175.032 174.600 0.001 0.000 1.286 27 S CA -0.530 57.670 58.200 0.000 0.000 1.066 27 S CB 1.127 64.328 63.200 0.001 0.000 0.884 27 S HN 0.711 nan 8.310 nan 0.000 0.491 28 G N 2.173 110.976 108.800 0.005 0.000 2.444 28 G HA2 0.387 4.347 3.960 0.000 0.000 0.268 28 G HA3 0.387 4.347 3.960 0.000 0.000 0.268 28 G C -0.206 174.698 174.900 0.007 0.000 1.203 28 G CA -0.669 44.434 45.100 0.005 0.000 0.835 28 G HN 0.655 nan 8.290 nan 0.000 0.543 29 R N 0.900 121.403 120.500 0.006 0.000 2.441 29 R HA 0.186 4.526 4.340 0.000 0.000 0.284 29 R C 0.283 176.589 176.300 0.010 0.000 1.070 29 R CA -0.285 55.819 56.100 0.007 0.000 1.047 29 R CB 0.527 30.829 30.300 0.004 0.000 1.016 29 R HN 0.605 nan 8.270 nan 0.000 0.477 30 Q N 0.897 120.704 119.800 0.012 0.000 2.299 30 Q HA 0.063 4.403 4.340 0.000 0.000 0.246 30 Q C 0.951 176.958 176.000 0.012 0.000 0.935 30 Q CA 0.081 55.893 55.803 0.015 0.000 0.887 30 Q CB 1.588 30.337 28.738 0.018 0.000 1.223 30 Q HN 0.799 nan 8.270 nan 0.000 0.439 31 T N -2.239 112.324 114.554 0.015 0.000 3.035 31 T HA 0.115 4.465 4.350 0.000 0.000 0.259 31 T C 1.203 175.908 174.700 0.008 0.000 1.078 31 T CA 0.399 62.506 62.100 0.012 0.000 1.132 31 T CB -0.055 68.822 68.868 0.015 0.000 0.900 31 T HN 0.952 nan 8.240 nan 0.000 0.480 32 G N 1.660 110.467 108.800 0.011 0.000 2.246 32 G HA2 -0.226 3.734 3.960 0.000 0.000 0.273 32 G HA3 -0.226 3.734 3.960 0.000 0.000 0.273 32 G C 0.295 175.195 174.900 -0.001 0.000 1.055 32 G CA 0.520 45.621 45.100 0.002 0.000 0.851 32 G HN 0.599 nan 8.290 nan 0.000 0.500 33 M N -1.889 117.719 119.600 0.014 0.000 2.449 33 M HA 0.265 4.745 4.480 0.000 0.000 0.410 33 M C 0.810 177.137 176.300 0.045 0.000 1.079 33 M CA -0.440 54.870 55.300 0.017 0.000 0.922 33 M CB 0.740 33.350 32.600 0.016 0.000 1.676 33 M HN 0.034 nan 8.290 nan 0.000 0.572 34 K N 0.200 120.637 120.400 0.061 0.000 2.136 34 K HA 0.039 4.359 4.320 0.000 0.000 0.237 34 K C 0.473 177.172 176.600 0.165 0.000 1.048 34 K CA 0.152 56.509 56.287 0.116 0.000 0.880 34 K CB 0.327 32.901 32.500 0.123 0.000 1.105 34 K HN 0.269 nan 8.250 nan 0.000 0.507 35 W N 0.751 122.059 121.300 0.013 0.000 2.402 35 W HA -0.097 4.563 4.660 0.000 0.000 0.286 35 W C 1.339 177.871 176.519 0.021 0.000 1.221 35 W CA 0.758 58.112 57.345 0.014 0.000 1.257 35 W CB -0.037 29.436 29.460 0.022 0.000 1.120 35 W HN 0.532 nan 8.180 nan 0.000 0.551 36 I N 1.132 121.817 120.570 0.191 0.000 2.546 36 I HA -0.220 3.950 4.170 0.000 0.000 0.255 36 I C 1.796 177.793 176.117 -0.201 0.000 1.163 36 I CA 1.742 62.987 61.300 -0.092 0.000 1.457 36 I CB -0.556 37.556 38.000 0.187 0.000 1.092 36 I HN -0.031 nan 8.210 nan 0.000 0.434 37 D N 0.325 120.661 120.400 -0.106 0.000 2.149 37 D HA -0.114 4.526 4.640 0.000 0.000 0.201 37 D C 2.152 178.315 176.300 -0.228 0.000 0.972 37 D CA 0.904 54.826 54.000 -0.131 0.000 0.835 37 D CB -0.097 40.671 40.800 -0.054 0.000 0.966 37 D HN 0.433 nan 8.370 nan 0.000 0.476 38 R N 0.786 121.142 120.500 -0.240 0.000 2.115 38 R HA -0.061 4.279 4.340 0.000 0.000 0.226 38 R C 2.306 178.361 176.300 -0.409 0.000 1.100 38 R CA 0.537 56.481 56.100 -0.259 0.000 0.980 38 R CB -0.263 29.932 30.300 -0.175 0.000 0.875 38 R HN 0.239 nan 8.270 nan 0.000 0.445 39 Q N 1.327 120.732 119.800 -0.657 0.000 2.224 39 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 39 Q C 2.124 177.649 176.000 -0.791 0.000 0.970 39 Q CA 1.110 56.480 55.803 -0.720 0.000 0.865 39 Q CB 0.129 28.258 28.738 -1.015 0.000 0.922 39 Q HN 0.221 nan 8.270 nan 0.000 0.445 40 R N 0.523 120.479 120.500 -0.907 0.000 2.082 40 R HA -0.169 4.171 4.340 0.000 0.000 0.228 40 R C 1.982 177.859 176.300 -0.705 0.000 1.140 40 R CA 2.029 57.380 56.100 -1.247 0.000 0.920 40 R CB -0.160 29.701 30.300 -0.732 0.000 0.828 40 R HN 0.287 nan 8.270 nan 0.000 0.430 41 E N 0.015 119.960 120.200 -0.424 0.000 2.086 41 E HA -0.318 4.033 4.350 0.000 0.000 0.205 41 E C 2.272 178.727 176.600 -0.241 0.000 1.027 41 E CA 1.673 57.914 56.400 -0.265 0.000 0.830 41 E CB -0.270 29.315 29.700 -0.192 0.000 0.751 41 E HN 0.315 nan 8.360 nan 0.000 0.456 42 R N 0.394 120.739 120.500 -0.258 0.000 2.094 42 R HA -0.156 4.184 4.340 0.000 0.000 0.239 42 R C 1.763 177.968 176.300 -0.157 0.000 1.137 42 R CA 1.790 57.777 56.100 -0.189 0.000 0.943 42 R CB -0.126 30.061 30.300 -0.188 0.000 0.850 42 R HN 0.131 nan 8.270 nan 0.000 0.433 43 N N -0.241 118.334 118.700 -0.209 0.000 2.422 43 N HA 0.006 4.746 4.740 0.000 0.000 0.181 43 N C -0.236 175.229 175.510 -0.075 0.000 1.080 43 N CA 0.349 53.336 53.050 -0.106 0.000 0.893 43 N CB 0.416 38.885 38.487 -0.030 0.000 0.973 43 N HN -0.020 nan 8.380 nan 0.000 0.456 44 S N -0.371 115.239 115.700 -0.150 0.000 2.545 44 S HA 0.637 5.107 4.470 0.000 0.000 0.275 44 S C 0.819 175.389 174.600 -0.050 0.000 1.299 44 S CA -0.342 57.813 58.200 -0.075 0.000 1.048 44 S CB 1.531 64.662 63.200 -0.115 0.000 0.938 44 S HN 0.416 nan 8.310 nan 0.000 0.496 45 G N 1.629 110.420 108.800 -0.016 0.000 3.000 45 G HA2 0.503 4.463 3.960 0.000 0.000 0.170 45 G HA3 0.503 4.463 3.960 0.000 0.000 0.170 45 G C -0.823 174.075 174.900 -0.005 0.000 1.160 45 G CA -0.804 44.287 45.100 -0.015 0.000 0.945 45 G HN 0.601 nan 8.290 nan 0.000 0.593 46 I N 2.017 122.585 120.570 -0.002 0.000 2.634 46 I HA 0.409 4.579 4.170 0.000 0.000 0.284 46 I C 1.344 177.465 176.117 0.006 0.000 1.124 46 I CA 1.411 62.711 61.300 0.001 0.000 1.417 46 I CB 0.614 38.614 38.000 0.000 0.000 1.396 46 I HN 1.175 nan 8.210 nan 0.000 0.571 47 G N 5.158 113.962 108.800 0.007 0.000 2.601 47 G HA2 -0.341 3.619 3.960 0.000 0.000 0.252 47 G HA3 -0.341 3.619 3.960 0.000 0.000 0.252 47 G C -0.117 174.793 174.900 0.016 0.000 1.294 47 G CA -0.123 44.983 45.100 0.010 0.000 0.912 47 G HN 0.832 nan 8.290 nan 0.000 0.574 48 N N 0.742 119.452 118.700 0.017 0.000 2.407 48 N HA 0.238 4.978 4.740 0.000 0.000 0.250 48 N C 0.602 176.135 175.510 0.037 0.000 1.236 48 N CA 0.814 53.878 53.050 0.023 0.000 0.879 48 N CB 0.412 38.908 38.487 0.016 0.000 1.088 48 N HN 0.427 nan 8.380 nan 0.000 0.450 49 D N 2.073 122.507 120.400 0.056 0.000 2.402 49 D HA 0.197 4.837 4.640 0.000 0.000 0.216 49 D C 1.229 177.600 176.300 0.118 0.000 1.128 49 D CA 0.617 54.680 54.000 0.105 0.000 0.833 49 D CB -0.201 40.685 40.800 0.143 0.000 0.971 49 D HN 0.746 nan 8.370 nan 0.000 0.503 50 G N 2.907 111.733 108.800 0.043 0.000 2.556 50 G HA2 -0.437 3.523 3.960 0.000 0.000 0.283 50 G HA3 -0.437 3.523 3.960 0.000 0.000 0.283 50 G C 1.162 176.006 174.900 -0.094 0.000 1.177 50 G CA 0.650 45.742 45.100 -0.013 0.000 0.978 50 G HN 0.364 nan 8.290 nan 0.000 0.554 51 K N 0.041 120.288 120.400 -0.255 0.000 2.160 51 K HA 0.008 4.328 4.320 0.000 0.000 0.206 51 K C 2.183 178.504 176.600 -0.465 0.000 1.047 51 K CA 2.423 58.451 56.287 -0.430 0.000 0.930 51 K CB -0.357 31.752 32.500 -0.653 0.000 0.720 51 K HN 0.448 nan 8.250 nan 0.000 0.450 52 F N 1.504 121.440 119.950 -0.024 0.000 2.816 52 F HA 0.067 4.594 4.527 0.000 0.000 0.302 52 F C 1.526 177.313 175.800 -0.022 0.000 1.178 52 F CA 0.081 58.064 58.000 -0.030 0.000 1.421 52 F CB 0.334 39.307 39.000 -0.045 0.000 1.114 52 F HN 0.013 nan 8.300 nan 0.000 0.573 53 S N -1.024 114.712 115.700 0.060 0.000 2.539 53 S HA 0.123 4.593 4.470 0.000 0.000 0.221 53 S C 0.643 175.249 174.600 0.010 0.000 0.987 53 S CA -0.290 57.935 58.200 0.042 0.000 0.929 53 S CB 0.107 63.326 63.200 0.031 0.000 0.832 53 S HN 0.153 nan 8.310 nan 0.000 0.492 54 K N 1.812 122.201 120.400 -0.018 0.000 2.118 54 K HA 0.464 4.784 4.320 0.000 0.000 0.264 54 K C -0.180 176.416 176.600 -0.006 0.000 1.000 54 K CA -0.451 55.822 56.287 -0.023 0.000 0.929 54 K CB 1.245 33.715 32.500 -0.050 0.000 1.021 54 K HN 0.090 nan 8.250 nan 0.000 0.463 55 V N -0.946 118.965 119.914 -0.005 0.000 2.815 55 V HA 0.443 4.563 4.120 0.000 0.000 0.314 55 V C -2.371 173.722 176.094 -0.001 0.000 1.064 55 V CA -2.402 59.899 62.300 0.002 0.000 0.952 55 V CB 0.711 32.537 31.823 0.004 0.000 1.020 55 V HN 0.636 nan 8.190 nan 0.000 0.439 56 P HA 0.044 nan 4.420 nan 0.000 0.255 56 P C 1.140 178.440 177.300 -0.000 0.000 1.132 56 P CA 1.459 64.561 63.100 0.003 0.000 0.766 56 P CB -0.064 31.639 31.700 0.005 0.000 0.715 57 G N 2.558 111.357 108.800 -0.002 0.000 2.957 57 G HA2 0.150 4.110 3.960 0.000 0.000 0.207 57 G HA3 0.150 4.110 3.960 0.000 0.000 0.207 57 G C 0.622 175.520 174.900 -0.002 0.000 1.389 57 G CA 0.921 46.019 45.100 -0.003 0.000 0.796 57 G HN 0.906 nan 8.290 nan 0.000 0.704 58 G N -2.432 106.367 108.800 -0.002 0.000 2.435 58 G HA2 0.460 4.420 3.960 0.000 0.000 0.296 58 G HA3 0.460 4.420 3.960 0.000 0.000 0.296 58 G C -2.354 172.544 174.900 -0.002 0.000 1.240 58 G CA -0.050 45.049 45.100 -0.002 0.000 0.872 58 G HN 0.326 nan 8.290 nan 0.000 0.480 59 D N 0.384 120.782 120.400 -0.002 0.000 2.936 59 D HA 0.440 5.080 4.640 0.000 0.000 0.238 59 D C -0.565 175.733 176.300 -0.003 0.000 1.248 59 D CA -0.507 53.491 54.000 -0.003 0.000 0.903 59 D CB 2.665 43.462 40.800 -0.004 0.000 1.544 59 D HN 0.347 nan 8.370 nan 0.000 0.543 60 K N 2.551 122.948 120.400 -0.004 0.000 2.258 60 K HA 0.214 4.534 4.320 0.000 0.000 0.264 60 K C -1.187 175.411 176.600 -0.004 0.000 1.007 60 K CA -1.093 55.192 56.287 -0.003 0.000 0.941 60 K CB 0.570 33.068 32.500 -0.004 0.000 0.966 60 K HN 0.078 nan 8.250 nan 0.000 0.480 61 P HA -0.110 nan 4.420 nan 0.000 0.217 61 P C -0.563 176.735 177.300 -0.004 0.000 1.148 61 P CA 1.202 64.301 63.100 -0.002 0.000 0.828 61 P CB 0.276 31.977 31.700 0.001 0.000 0.783 62 T N 0.004 114.554 114.554 -0.006 0.000 2.956 62 T HA 0.336 4.686 4.350 0.000 0.000 0.312 62 T C -0.474 174.213 174.700 -0.021 0.000 1.151 62 T CA -0.869 61.224 62.100 -0.012 0.000 1.024 62 T CB 2.514 71.380 68.868 -0.004 0.000 1.140 62 T HN -0.157 nan 8.240 nan 0.000 0.473 63 K N 1.723 122.101 120.400 -0.037 0.000 2.139 63 K HA 0.565 4.885 4.320 0.000 0.000 0.243 63 K C 0.017 176.566 176.600 -0.084 0.000 0.983 63 K CA -0.843 55.414 56.287 -0.050 0.000 0.890 63 K CB 1.852 34.321 32.500 -0.051 0.000 1.090 63 K HN 0.448 nan 8.250 nan 0.000 0.445 64 K N 0.506 120.851 120.400 -0.092 0.000 2.117 64 K HA 0.169 4.489 4.320 0.000 0.000 0.240 64 K C 0.022 176.475 176.600 -0.246 0.000 1.031 64 K CA -0.242 55.953 56.287 -0.154 0.000 0.909 64 K CB 0.480 32.922 32.500 -0.098 0.000 1.097 64 K HN 0.334 nan 8.250 nan 0.000 0.492 65 T N 1.590 115.883 114.554 -0.436 0.000 2.779 65 T HA -0.003 4.347 4.350 0.000 0.000 0.296 65 T C -0.646 173.881 174.700 -0.288 0.000 0.938 65 T CA 0.174 61.950 62.100 -0.540 0.000 1.119 65 T CB 0.057 68.181 68.868 -1.239 0.000 0.891 65 T HN 0.345 nan 8.240 nan 0.000 0.526 66 D N 5.207 125.496 120.400 -0.184 0.000 2.479 66 D HA 0.392 5.032 4.640 0.000 0.000 0.247 66 D C -0.366 175.896 176.300 -0.063 0.000 1.119 66 D CA -0.299 53.649 54.000 -0.088 0.000 0.922 66 D CB -0.135 40.628 40.800 -0.062 0.000 1.014 66 D HN 0.390 nan 8.370 nan 0.000 0.510 67 L N 1.102 122.299 121.223 -0.045 0.000 2.271 67 L HA 0.615 4.955 4.340 0.000 0.000 0.265 67 L C 0.454 177.265 176.870 -0.097 0.000 1.013 67 L CA -1.137 53.647 54.840 -0.094 0.000 0.820 67 L CB 1.710 43.642 42.059 -0.212 0.000 1.352 67 L HN -0.115 nan 8.230 nan 0.000 0.443 68 K N -0.070 120.186 120.400 -0.240 0.000 2.318 68 K HA 0.542 4.862 4.320 0.000 0.000 0.249 68 K C -1.912 174.438 176.600 -0.418 0.000 0.942 68 K CA -0.683 55.504 56.287 -0.167 0.000 0.808 68 K CB 2.120 34.569 32.500 -0.085 0.000 1.189 68 K HN 0.308 nan 8.250 nan 0.000 0.428 69 Y N 1.571 121.787 120.300 -0.140 0.000 2.447 69 Y HA 0.326 4.876 4.550 0.000 0.000 0.325 69 Y C -0.199 175.766 175.900 0.109 0.000 0.976 69 Y CA -0.750 57.273 58.100 -0.128 0.000 1.280 69 Y CB 1.285 39.370 38.460 -0.624 0.000 1.104 69 Y HN 0.197 nan 8.280 nan 0.000 0.486 70 R N 1.751 122.350 120.500 0.165 0.000 2.229 70 R HA 0.325 4.665 4.340 0.000 0.000 0.328 70 R C -0.636 175.683 176.300 0.031 0.000 1.009 70 R CA -0.604 55.571 56.100 0.125 0.000 0.864 70 R CB 1.201 31.509 30.300 0.013 0.000 1.085 70 R HN 0.702 nan 8.270 nan 0.000 0.453 71 C N 3.863 123.136 119.300 -0.045 0.000 2.663 71 C HA 0.098 4.558 4.460 0.000 0.000 0.398 71 C C 2.020 176.848 174.990 -0.270 0.000 1.356 71 C CA -0.273 58.491 59.018 -0.424 0.000 1.629 71 C CB -0.975 26.644 27.740 -0.201 0.000 2.402 71 C HN 1.029 nan 8.230 nan 0.000 0.598 72 G N 3.432 112.045 108.800 -0.313 0.000 2.564 72 G HA2 -0.181 3.779 3.960 0.000 0.000 0.217 72 G HA3 -0.181 3.779 3.960 0.000 0.000 0.217 72 G C 1.369 176.201 174.900 -0.115 0.000 1.120 72 G CA 1.201 46.201 45.100 -0.167 0.000 0.752 72 G HN 0.915 nan 8.290 nan 0.000 0.558 73 E N -1.183 118.945 120.200 -0.120 0.000 2.406 73 E HA -0.036 4.314 4.350 0.000 0.000 0.204 73 E C 2.245 178.808 176.600 -0.062 0.000 0.820 73 E CA 0.535 56.890 56.400 -0.075 0.000 1.136 73 E CB -0.085 29.577 29.700 -0.064 0.000 1.129 73 E HN 0.362 nan 8.360 nan 0.000 0.530 74 C N -0.524 118.735 119.300 -0.068 0.000 2.673 74 C HA 0.533 4.993 4.460 0.000 0.000 0.264 74 C C 1.869 176.830 174.990 -0.049 0.000 1.304 74 C CA 0.528 59.517 59.018 -0.048 0.000 1.727 74 C CB -0.571 27.150 27.740 -0.031 0.000 1.932 74 C HN 0.581 nan 8.230 nan 0.000 0.563 75 G N 1.192 109.959 108.800 -0.055 0.000 2.205 75 G HA2 -0.295 3.665 3.960 0.000 0.000 0.269 75 G HA3 -0.295 3.665 3.960 0.000 0.000 0.269 75 G C 0.047 174.935 174.900 -0.020 0.000 0.977 75 G CA 0.855 45.929 45.100 -0.043 0.000 0.652 75 G HN 0.762 nan 8.290 nan 0.000 0.539 76 K N 0.545 120.941 120.400 -0.006 0.000 2.174 76 K HA 0.672 4.992 4.320 0.000 0.000 0.275 76 K C 0.657 177.356 176.600 0.165 0.000 1.015 76 K CA 0.111 56.395 56.287 -0.005 0.000 0.933 76 K CB 1.380 33.752 32.500 -0.213 0.000 1.025 76 K HN 0.399 nan 8.250 nan 0.000 0.463 77 A N 2.297 125.222 122.820 0.174 0.000 2.261 77 A HA 0.518 4.838 4.320 0.000 0.000 0.323 77 A C -0.839 177.007 177.584 0.436 0.000 1.107 77 A CA -0.465 51.742 52.037 0.282 0.000 0.883 77 A CB 0.619 19.709 19.000 0.149 0.000 1.251 77 A HN 0.961 nan 8.150 nan 0.000 0.502 78 H N -1.102 118.125 119.070 0.261 0.000 3.046 78 H HA 0.554 5.110 4.556 0.000 0.000 0.363 78 H C -2.268 173.200 175.328 0.233 0.000 1.203 78 H CA -0.916 55.252 56.048 0.200 0.000 1.169 78 H CB 0.415 30.218 29.762 0.068 0.000 1.851 78 H HN 0.500 nan 8.280 nan 0.000 0.546 79 L N 2.686 123.995 121.223 0.143 0.000 2.309 79 L HA 0.588 4.928 4.340 0.000 0.000 0.282 79 L C 0.526 177.434 176.870 0.063 0.000 1.036 79 L CA -0.683 54.222 54.840 0.110 0.000 0.806 79 L CB 1.586 43.712 42.059 0.112 0.000 1.220 79 L HN 0.473 nan 8.230 nan 0.000 0.429 80 R N 1.078 121.605 120.500 0.046 0.000 2.873 80 R HA 0.385 4.725 4.340 0.000 0.000 0.264 80 R C -0.545 175.812 176.300 0.094 0.000 1.026 80 R CA -0.981 55.115 56.100 -0.007 0.000 1.002 80 R CB 1.829 31.986 30.300 -0.240 0.000 1.174 80 R HN 0.553 nan 8.270 nan 0.000 0.488 81 E N -0.027 120.228 120.200 0.092 0.000 2.436 81 E HA 0.048 4.398 4.350 0.000 0.000 0.262 81 E C -0.130 176.564 176.600 0.157 0.000 1.063 81 E CA 0.217 56.683 56.400 0.110 0.000 0.944 81 E CB 0.739 30.507 29.700 0.112 0.000 0.950 81 E HN 0.640 nan 8.360 nan 0.000 0.444 82 G N 1.577 110.433 108.800 0.094 0.000 2.441 82 G HA2 0.481 4.441 3.960 0.000 0.000 0.334 82 G HA3 0.481 4.441 3.960 0.000 0.000 0.334 82 G C -1.630 173.316 174.900 0.077 0.000 1.161 82 G CA -0.760 44.331 45.100 -0.014 0.000 0.935 82 G HN 0.582 nan 8.290 nan 0.000 0.488 83 W N 0.503 121.819 121.300 0.027 0.000 2.819 83 W HA 0.699 5.359 4.660 0.000 0.000 0.337 83 W C -0.098 176.423 176.519 0.003 0.000 1.077 83 W CA -1.730 55.622 57.345 0.011 0.000 1.226 83 W CB 1.081 30.543 29.460 0.004 0.000 1.419 83 W HN 0.440 nan 8.180 nan 0.000 0.502 84 R N 2.485 123.041 120.500 0.094 0.000 2.504 84 R HA 0.378 4.718 4.340 0.000 0.000 0.291 84 R C -0.430 175.904 176.300 0.058 0.000 0.974 84 R CA 0.817 56.935 56.100 0.029 0.000 1.077 84 R CB 0.241 30.579 30.300 0.063 0.000 0.926 84 R HN 0.675 nan 8.270 nan 0.000 0.407 85 A N 1.974 124.768 122.820 -0.045 0.000 2.485 85 A HA 0.382 4.702 4.320 0.000 0.000 0.285 85 A C 0.771 178.335 177.584 -0.033 0.000 1.045 85 A CA -0.351 51.678 52.037 -0.014 0.000 0.792 85 A CB 1.520 20.476 19.000 -0.073 0.000 1.307 85 A HN 0.780 nan 8.150 nan 0.000 0.406 86 G N 1.022 109.821 108.800 -0.002 0.000 2.469 86 G HA2 0.025 3.985 3.960 0.000 0.000 0.219 86 G HA3 0.025 3.985 3.960 0.000 0.000 0.219 86 G C 0.806 175.693 174.900 -0.021 0.000 1.150 86 G CA 1.371 46.466 45.100 -0.009 0.000 0.763 86 G HN 0.839 nan 8.290 nan 0.000 0.561 87 R N -1.519 118.969 120.500 -0.021 0.000 2.604 87 R HA 0.532 4.872 4.340 0.000 0.000 0.270 87 R C -2.313 173.953 176.300 -0.056 0.000 1.052 87 R CA -0.838 55.242 56.100 -0.035 0.000 0.902 87 R CB 1.481 31.769 30.300 -0.019 0.000 1.233 87 R HN 0.088 nan 8.270 nan 0.000 0.455 88 L N 2.941 124.104 121.223 -0.100 0.000 2.372 88 L HA 0.474 4.814 4.340 0.000 0.000 0.273 88 L C -1.288 175.428 176.870 -0.256 0.000 0.989 88 L CA -0.017 54.705 54.840 -0.196 0.000 0.841 88 L CB 1.745 43.638 42.059 -0.277 0.000 1.225 88 L HN 0.639 nan 8.230 nan 0.000 0.414 89 E N 4.259 124.315 120.200 -0.240 0.000 2.176 89 E HA 0.437 4.787 4.350 0.000 0.000 0.267 89 E C -1.222 175.263 176.600 -0.190 0.000 0.893 89 E CA -0.573 55.744 56.400 -0.138 0.000 0.761 89 E CB 1.575 31.262 29.700 -0.021 0.000 1.133 89 E HN 0.339 nan 8.360 nan 0.000 0.409 90 F N 1.136 121.109 119.950 0.037 0.000 2.370 90 F HA 0.218 4.745 4.527 0.000 0.000 0.324 90 F C 0.834 176.661 175.800 0.046 0.000 1.116 90 F CA -0.515 57.515 58.000 0.050 0.000 1.123 90 F CB 0.697 39.724 39.000 0.045 0.000 1.238 90 F HN 0.219 nan 8.300 nan 0.000 0.536 91 Q N 2.066 122.020 119.800 0.257 0.000 2.466 91 Q HA 0.357 4.697 4.340 0.000 0.000 0.242 91 Q C -0.791 175.296 176.000 0.146 0.000 1.046 91 Q CA -0.439 55.458 55.803 0.157 0.000 0.841 91 Q CB 1.260 30.066 28.738 0.113 0.000 1.193 91 Q HN 0.670 nan 8.270 nan 0.000 0.508 92 E N 0.000 120.269 120.200 0.115 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.446 56.400 0.077 0.000 0.976 92 E CB 0.000 29.742 29.700 0.069 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440